N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline

C13H18N2O2 — CID 115766646

IUPACN-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
SMILESCc1cc(NC(C)C2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O2/c1-9-8-12(6-7-13(9)15(16)17)14-10(2)11-4-3-5-11/h6-8,10-11,14H,3-5H2,1-2H3
InChIKeyNPZKHQOSKZXIGN-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.50
Rot. Bonds4

About N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline

N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline (PubChem CID 115766646) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
PubChem CID115766646
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-(1-cyclobutylethyl)-3-methyl-4-nitroaniline
SMILESCc1cc(NC(C)C2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O2/c1-9-8-12(6-7-13(9)15(16)17)14-10(2)11-4-3-5-11/h6-8,10-11,14H,3-5H2,1-2H3
InChIKeyNPZKHQOSKZXIGN-UHFFFAOYSA-N
XLogP3.50
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 115886075
3-chloro-N-(1-cyclohexylethyl)-4-nitroaniline
CID 82864806
3-methyl-4-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448438
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983
4-bromo-N-(1-cyclohexylethyl)-3-nitroaniline
CID 79767906
4-methyl-3-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 62911788
N-(1-cyclopentylethyl)-2,5-dimethyl-4-nitroaniline
CID 103144991
N-(1-cyclopentylethyl)-3,4-dimethylaniline
CID 62634053
N-(1-cyclohexylethyl)-2,5-dimethyl-4-nitroaniline
CID 103145121
4-methyl-N-(3-methyl-4-nitrophenyl)cycloheptan-1-amine
CID 65080487
N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
CID 63670592
N-(1-cyclopentylethyl)-5-methyl-4-nitropyridin-2-amine
CID 83267136

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline?
The IUPAC name of N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline (CID 115766646) is N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline.
What is the SMILES notation for N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline?
The canonical SMILES for N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline is Cc1cc(NC(C)C2CCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline?
The InChIKey is NPZKHQOSKZXIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-8-12(6-7-13(9)15(16)17)14-10(2)11-4-3-5-11/h6-8,10-11,14H,3-5H2,1-2H3.
What are the key properties of N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline?
N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline has a molecular weight of 234.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutylethyl)-3-methyl-4-nitroaniline is sourced from PubChem (CID 115766646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).